2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethan-1-ol

• ChemBase编号: 713179
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(ncnc1ccc(c2)CC1Cc2c(OC1)c(OC)ccc2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H23N3O3/c1-26-19-4-2-3-16-10-15(12-27-20(16)19)9-14-5-6-18-17(11-14)21(22-7-8-25)24-13-23-18/h2-6,11,13,15,25H,7-10,12H2,1H3,(H,22,23,24)
• InChIKey: RMGYIKXHJHYINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethanol
• 别名: 2-({6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinazolin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.805414
• LogD (pH = 7.4): 2.913089
• Log P: 2.9146564
• 摩尔折射率: 105.6047 cm^3
• 极化性: 40.75883 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6